GENERAL INFO

Title: mandipropamid_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399569
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22ClNO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1705.83504307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2946 1.2106 -5.1187 6.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6416 -167.9521 -165.2672 2.1355 -0.0348 -10.1155

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Energies

Energy Value Units
SCF Done: -1705.83504307 Eh
Zero-point correction 0.399564 Eh
Thermal correction to Energy 0.428071 Eh
Thermal correction to Enthalpy 0.429015 Eh
Thermal correction to Gibbs Free Energy 0.338165 Eh
Sum of electronic and zero-point Energies -1705.435479 Eh
Sum of electronic and thermal Energies -1705.406972 Eh
Sum of electronic and thermal Enthalpies -1705.406028 Eh
Sum of electronic and thermal Free Energies -1705.496878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2946 1.2106 -5.1187 6.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6416 -167.9521 -165.2672 2.1355 -0.0348 -10.1155

JOB |

Energies

Energy Value Units
SCF Done: -1705.83504307 Eh

Energy Value Units
HF -1705.8350431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2946 1.2106 -5.1187 6.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6416 -167.9521 -165.2672 2.1355 -0.0348 -10.1155

JOB |

Energies

Energy Value Units
SCF Done: -1705.83504307 Eh

Energy Value Units
HF -1705.8350431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2946 1.2106 -5.1187 6.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6416 -167.9521 -165.2672 2.1355 -0.0348 -10.1155

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1705.92549529 Eh

Energy Value Units
HF -1705.9254953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1900 1.1992 -4.9948 6.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2167 -167.9893 -165.3408 2.0013 0.7192 -9.9450

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